3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione

C25H28N4O2 — CID 92990736

IUPAC3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
SMILESCc1ccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3[C@@H](C)c2ccccc2)c(C)c1
InChIInChI=1S/C25H28N4O2/c1-16(2)14-27-24(30)22-23(26-15-28(22)19(5)20-9-7-6-8-10-20)29(25(27)31)21-12-11-17(3)13-18(21)4/h6-13,15-16,19H,14H2,1-5H3/t19-/m0/s1
InChIKeyGINGBETXGGKEKI-IBGZPJMESA-N
MW416.53 g/mol
LogP4.23
Rot. Bonds5

About 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione

3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione (PubChem CID 92990736) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
PubChem CID92990736
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
SMILESCc1ccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3[C@@H](C)c2ccccc2)c(C)c1
InChIInChI=1S/C25H28N4O2/c1-16(2)14-27-24(30)22-23(26-15-28(22)19(5)20-9-7-6-8-10-20)29(25(27)31)21-12-11-17(3)13-18(21)4/h6-13,15-16,19H,14H2,1-5H3/t19-/m0/s1
InChIKeyGINGBETXGGKEKI-IBGZPJMESA-N
XLogP4.23
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione with MolForge

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Related Compounds

ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate
CID 46061523
3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione
CID 46047115
3-(2-chlorophenyl)-7-[(4-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047159
1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
CID 92990658
3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione
CID 42862960
1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
CID 92990690
3-(2-methylphenyl)-1-(2-methylpropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862734
3-(4-chlorophenyl)-7-(1-phenylethyl)-1-prop-2-enylpurine-2,6-dione
CID 83281085
3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione
CID 92990695
3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione
CID 46047741
3-(2,4-difluorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047588
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione
CID 46062133

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione (CID 92990736) is 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione is Cc1ccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3[C@@H](C)c2ccccc2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
The InChIKey is GINGBETXGGKEKI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16(2)14-27-24(30)22-23(26-15-28(22)19(5)20-9-7-6-8-10-20)29(25(27)31)21-12-11-17(3)13-18(21)4/h6-13,15-16,19H,14H2,1-5H3/t19-/m0/s1.
What are the key properties of 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione has a molecular weight of 416.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione is sourced from PubChem (CID 92990736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).